(E)-but-2-enedioic acid;1-(3-cyclopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

C26H30N2O4S — CID 6446162

IUPAC(E)-but-2-enedioic acid;1-(3-cyclopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccccc3Sc3ccc(C4CC4)cc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H26N2S.C4H4O4/c1-23-10-12-24(13-11-23)20-15-18-4-2-3-5-21(18)25-22-9-8-17(14-19(20)22)16-6-7-16;5-3(6)1-2-4(7)8/h2-5,8-9,14,16,20H,6-7,10-13,15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySCIRSLCKEWEEQN-WLHGVMLRSA-N
MW466.60 g/mol
LogP4.27
Rot. Bonds4

About (E)-but-2-enedioic acid;1-(3-cyclopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

(E)-but-2-enedioic acid;1-(3-cyclopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 6446162) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(3-cyclopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(3-cyclopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
PubChem CID6446162
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Name(E)-but-2-enedioic acid;1-(3-cyclopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccccc3Sc3ccc(C4CC4)cc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H26N2S.C4H4O4/c1-23-10-12-24(13-11-23)20-15-18-4-2-3-5-21(18)25-22-9-8-17(14-19(20)22)16-6-7-16;5-3(6)1-2-4(7)8/h2-5,8-9,14,16,20H,6-7,10-13,15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySCIRSLCKEWEEQN-WLHGVMLRSA-N
XLogP4.27
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(3-cyclopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(3-cyclopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 6446162) is (E)-but-2-enedioic acid;1-(3-cyclopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(3-cyclopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(3-cyclopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is CN1CCN(C2Cc3ccccc3Sc3ccc(C4CC4)cc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(3-cyclopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is SCIRSLCKEWEEQN-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H26N2S.C4H4O4/c1-23-10-12-24(13-11-23)20-15-18-4-2-3-5-21(18)25-22-9-8-17(14-19(20)22)16-6-7-16;5-3(6)1-2-4(7)8/h2-5,8-9,14,16,20H,6-7,10-13,15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(3-cyclopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
(E)-but-2-enedioic acid;1-(3-cyclopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 466.60 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(3-cyclopropyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 6446162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).